General Information of the Compound
| Compound ID |
CP0339295
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| Compound Name |
(6aR,7R,10aS)-2-(2-cyclopropylpyridin-4-yl)-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
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| Structure |
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| Formula |
C31H29FN4O
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| Molecular Weight |
492.598
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| Canonical SMILES |
CCC[C@@H]1[C@H]2CCc3c(nc(nc3[C@]2(C)C=C(C#N)C1=O)-c1ccnc(c1)C1CC1)-c1ccccc1F
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| InChI |
InChI=1S/C31H29FN4O/c1-3-6-21-24-12-11-23-27(22-7-4-5-8-25(22)32)35-30(19-13-14-34-26(15-19)18-9-10-18)36-29(23)31(24,2)16-20(17-33)28(21)37/h4-5,7-8,13-16,18,21,24H,3,6,9-12H2,1-2H3/t21-,24-,31-/m1/s1
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| InChIKey |
CZPFBLHFGKUTTQ-TXVKUACNSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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